[Pw_forum] Invalid lattice parameters error

[Lorenzo Paulatto]

In data 18 agosto 2009 alle ore 18:38:37, Vahid Askarpour  
<vaskarpour at yahoo.com> ha scritto:
> invalid lattice parameters ( celldm or a ) : ]
> ...
>     ibrav = 14, celldm(2) = 0.5988224025,
>                     celldm(3) = 0.8010074809,
>                     celldm(4) = 0.0000614269,
>                     celldm(5) = 0.0003768014,
>                     celldm(6) = 0.5987680123,


Dear Vahid,
the code is suggesting you what you have to: you forgot to specify  
celldm(1), i.e. the main lattice parameter. Which, in your case will be  
9.127/.529177 bohr.

Furthermore, I've noticed you've specified the cell also using the  
CELL_PARAMETERS card; keep in mind that they will are ignored, unless  
ibrav=0.

best regards


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Lorenzo Paulatto
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